MMsINC Database Search


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MMsINC code: MMs01805806

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O(C)c1cc2c(n(c3c2ncnc3N2CC(CC(C2)C)C)C)cc1

InChI:

InChI=1/C19H24N4O/c1-12-7-13(2)10-23(9-12)19-18-17(20-11-21-19)15-8-14(24-4)5-6-16(15)22(18)3/h5-6,8,11-13H,7,9-10H2,1-4H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2928 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.73387	SlogP: 3.9716	Reactive groups: 0

Topological Properties
Globularity: 0.10622	Sterimol/B1: 2.39391	Sterimol/B2: 3.98395	Sterimol/B3: 5.88398
Sterimol/B4: 7.24901	Sterimol/L: 16.8574

Surface and Volume Properties
Accessible surface: 578.648	Positive charged surface: 445.822	Negative charged surface: 127.566	Volume: 327.25
Hydrophobic surface: 461.827	Hydrophilic surface: 116.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.